2,3,4,5,6-pentachlorobenzoic acid

C7HCl5O2 — CID 13896

IUPAC2,3,4,5,6-pentachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyIONYGGJUUJFXJK-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.65
Rot. Bonds1

About 2,3,4,5,6-pentachlorobenzoic acid

2,3,4,5,6-pentachlorobenzoic acid (PubChem CID 13896) has the molecular formula C7HCl5O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorobenzoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorobenzoic acid
PubChem CID13896
Molecular FormulaC7HCl5O2
Molecular Weight294.35 g/mol
Exact Mass291.84
IUPAC Name2,3,4,5,6-pentachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyIONYGGJUUJFXJK-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorobenzoic acid?
The IUPAC name of 2,3,4,5,6-pentachlorobenzoic acid (CID 13896) is 2,3,4,5,6-pentachlorobenzoic acid.
What is the SMILES notation for 2,3,4,5,6-pentachlorobenzoic acid?
The canonical SMILES for 2,3,4,5,6-pentachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorobenzoic acid?
The InChIKey is IONYGGJUUJFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14).
What are the key properties of 2,3,4,5,6-pentachlorobenzoic acid?
2,3,4,5,6-pentachlorobenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorobenzoic acid is sourced from PubChem (CID 13896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).